MMsINC Database Search


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MMsINC code: MMs00221940

Type: Neutral
Formula: C₁₈H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N(CC1Oc2c(OC1)cccc2)C)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C18H22N2O6S2/c1-19(2)27(21,22)15-8-10-16(11-9-15)28(23,24)20(3)12-14-13-25-17-6-4-5-7-18(17)26-14/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8551 kcal/mol

Physical Properties
Molecular Weight: 426.514 g/mol	logS: -3.25594	SlogP: 1.3974	Reactive groups: 0

Topological Properties
Globularity: 0.174341	Sterimol/B1: 3.23764	Sterimol/B2: 5.37721	Sterimol/B3: 6.06379
Sterimol/B4: 6.49313	Sterimol/L: 14.4042

Surface and Volume Properties
Accessible surface: 634.353	Positive charged surface: 405.109	Negative charged surface: 229.245	Volume: 366
Hydrophobic surface: 512.522	Hydrophilic surface: 121.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.